[Pw_forum] how to specify initial ion velocities in pw.x

German Samolyuk samolyuk at gmail.com
Thu Dec 3 19:47:26 CET 2009


As I understand from the discussion on the forum there is no regular
way to specify initial velocity in md calculation trough pw.x.
Can I specify initial velocity for some particular particle by hands
in subroutine md_init(). I'm little bit confused by comment
"notice that vel is not the real velocity" in the subroutine. If yes,
should I use atomic units?
Thank you in advance.

German Samolyuk
Oak Ridge National Laboratory


More information about the Pw_forum mailing list